Multifrequency electron paramagnetic resonance and theoretical studies of a Mn(II) (S=5/2) complex: The role of geometrical elements on the Zero Field Splitting parameters
Multifrequency electron paramagnetic resonance and theoretical studies of a Mn(II) (S=5/2) complex: The role of geometrical elements on the Zero Field Splitting parameters
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Tzima, T. D.
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Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας
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Tzima, T. D.
(EN)
The Zero Field Splitting (ZFS) parameters of the mononuclear Mn(II) (S = 5/2) compound [Mn(Ac4Ph)(2)], where HAc4Ph stands for 4-phenyl-2-acetylpyridine thiosemicarbazone, are determined by dual mode X-band and high field/high frequency electron paramagnetic resonance spectroscopy. Density functional theory (DFT) calculations reproduce both the sign and absolute value of the axial parameter D of the ZFS tensor, whose distribution is quantitatively correlated to distribution on geometrical elements of the complex. (C) 2009 Elsevier Ltd. All rights reserved.
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